[(1S,5R)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]methanone

C20H24F4N2O2 — CID 58503496

IUPAC[(1S,5R)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]methanone
SMILESO=C(N1CCC(O)(C(F)(F)F)CC1)N1[C@@H]2CC[C@H]1CC(c1ccc(F)cc1)C2
InChIInChI=1S/C20H24F4N2O2/c21-15-3-1-13(2-4-15)14-11-16-5-6-17(12-14)26(16)18(27)25-9-7-19(28,8-10-25)20(22,23)24/h1-4,14,16-17,28H,5-12H2/t14?,16-,17+
InChIKeyQHSVWYGLMJEKEG-ZXFUBFMLSA-N
MW400.42 g/mol
LogP4.05
Rot. Bonds1

About [(1S,5R)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]methanone

[(1S,5R)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]methanone (PubChem CID 58503496) has the molecular formula C20H24F4N2O2 and a molecular weight of 400.42 g/mol. Its IUPAC name is [(1S,5R)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[(1S,5R)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]methanone
PubChem CID58503496
Molecular FormulaC20H24F4N2O2
Molecular Weight400.42 g/mol
Exact Mass400.18
IUPAC Name[(1S,5R)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]methanone
SMILESO=C(N1CCC(O)(C(F)(F)F)CC1)N1[C@@H]2CC[C@H]1CC(c1ccc(F)cc1)C2
InChIInChI=1S/C20H24F4N2O2/c21-15-3-1-13(2-4-15)14-11-16-5-6-17(12-14)26(16)18(27)25-9-7-19(28,8-10-25)20(22,23)24/h1-4,14,16-17,28H,5-12H2/t14?,16-,17+
InChIKeyQHSVWYGLMJEKEG-ZXFUBFMLSA-N
XLogP4.05
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.42
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(1S,5R)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]methanone?
The IUPAC name of [(1S,5R)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]methanone (CID 58503496) is [(1S,5R)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]methanone.
What is the SMILES notation for [(1S,5R)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]methanone?
The canonical SMILES for [(1S,5R)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]methanone is O=C(N1CCC(O)(C(F)(F)F)CC1)N1[C@@H]2CC[C@H]1CC(c1ccc(F)cc1)C2.
What is the InChIKey of [(1S,5R)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]methanone?
The InChIKey is QHSVWYGLMJEKEG-ZXFUBFMLSA-N. The full InChI is InChI=1S/C20H24F4N2O2/c21-15-3-1-13(2-4-15)14-11-16-5-6-17(12-14)26(16)18(27)25-9-7-19(28,8-10-25)20(22,23)24/h1-4,14,16-17,28H,5-12H2/t14?,16-,17+.
What are the key properties of [(1S,5R)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]methanone?
[(1S,5R)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]methanone has a molecular weight of 400.42 g/mol, XLogP of 4.05, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5R)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 58503496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).